CAS 113170-72-2 3-Bromo-4,5-diaminobenzotrifluoride (HCID 735785)

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Basic information

CAS: 113170-72-2
Standard SMILES: Nc1cc(C(F)(F)F)cc(Br)c1N
InChIKey: OVGAPUVMLZWQQF-UHFFFAOYSA-N
Molecular formula: C7H6BrF3N2
Average molar mass: 255.03 g/mol
Monoisotopic mass: 253.96664495

Names & identifiers

Preferred name: 3-Bromo-4,5-diaminobenzotrifluoride
IUPAC: 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
English name: 3-Bromo-4,5-diaminobenzotrifluoride
Molecular formula: C7H6BrF3N2
Molecular weight: 255.04

Names & synonyms

3-Bromo-4,5-diaminobenzotrifluorideRefChem:498540625-719-2113170-72-23-bromo-5-(trifluoromethyl)benzene-1,2-diamineMFCD00042484C7H6BrF3N23-Bromo-5-trifluoromethyl-1,2-phenylenediamine1,2-diamino-3-bromo-5-(trifluoromethyl)benzene4,5-DIAMINO-3-BROMOBENZOTRIFLUORIDESCHEMBL414157SCHEMBL29746207

Show more names

BUTTPARK 82\03-573-Bromo-4,5-diaminobenzotrifluoride97%3-Bromo-4,5-diaminobenzotrifluoride98%3-Bromo-4,5-diaminobenzotrifluoride,99%3-Bromo-4,5-diaminobenzotrifluoride 98%3-bromo-5-trifluoromethylphenylenediamine3-broMo-5-(trifluoroMethyl)-2-aMino-aniline

DTXSID50352829SBB101532AKOS015890356CS-W005049PS-7411BP-10357SY0623633-Bromo-4,5-diaminobenzotrifluoride, 97%

Database identifiers

CAS: 113170-72-2
PubChem CID: 735785

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 60 · 60-64 °C
Boiling point: 273.9 · 273.9±40.0 °C(Predicted)
Density: 1.774 · 1.774±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
form: powder
pka: 1.87 · 1.87±0.10(Predicted)
color: Faint beige to light brown
InChI: 1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKey: OVGAPUVMLZWQQF-UHFFFAOYSA-N
SMILES: Nc1cc(cc(Br)c1N)C(F)(F)F
CAS DataBase Reference: 113170 · 113170-72-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.